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ASINEX-ZINC05006108

 MMsINC code: MMs00433930
Type: Neutral
Formula: C22H25N7
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C\c1ccc(N(CCC)CCC)cc1)cccc2
InChI:   InChI=1/C22H25N7/c1-3-13-29(14-4-2)17-11-9-16(10-12-17)15-23-27-22-25-21-20(26-28-22)18-7-5-6-8-19(18)24-21/h5-12,15H,3-4,13-14H2,1-2H3,(H2,24,25,27,28)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.491 g/mol  logS: -6.35958  SlogP: 4.5785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153011  Sterimol/B1: 2.07362  Sterimol/B2: 2.44046  Sterimol/B3: 3.96409
  Sterimol/B4: 8.83684  Sterimol/L: 22.5741 
 
 Surface and Volume Properties
  Accessible surface: 718.779  Positive charged surface: 459.794  Negative charged surface: 252.577  Volume: 388.375
  Hydrophobic surface: 517.684  Hydrophilic surface: 201.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.